ACCESSION: MSBNK-MSSJ-MSJ02166
RECORD_TITLE: Tolylbiguanide; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 40 V
DATE: 2021.10.06
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 22HP8019 to the Mass Spectrometry Society of Japan.
COMMENT: The sample was injected by direct infusion.

CH$NAME: Tolylbiguanide
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₉H₁₃N₅
CH$EXACT_MASS: 191.11708
CH$SMILES: Cc1ccccc1NC(=N)NC(=N)N
CH$IUPAC: InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14)
CH$LINK: CAS 93-69-6
CH$LINK: CHEMSPIDER 6888
CH$LINK: INCHIKEY SQZCAOHYQSOZCE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:7155

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 192.12435
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03dl-9400000000-35306e87c82b940f0420
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  43.0293 587 [CH4N2-H]+ 43.029075 0(5.22) N=CN True
  60.0558 999 [CH5N3+H]+ 60.055624 0(2.93) N=C(N)N True
  79.0552 54 [C6H6+H]+ 79.054228 0.001(12.3) C=1C=CC=CC1 True
  89.0396 55 [C7H8-3H]+ 89.03858 0.001(11.5) Cc1ccccc1 True
  91.0549 396 [C7H8-H]+ 91.054226 0.001(7.41) C=1C=CC(=CC1)C True
  106.0659 457 [C7H9N-H]+ 106.065128 0.001(7.28) NC=1C=CC=CC1C True
  116.0503 363 [C8H9N-3H]+ 116.04947 0.001(8.0) Cc1ccccc1N=C True
  133.077 185 [C8H10N2-H]+ 133.076023 0.001(7.34) N=CNC=1C=CC=CC1C True
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  43.0293 58.7691 587
  60.0558 100 999
  65.0394 5.968 60
  79.0552 5.3831 54
  89.0396 5.477 55
  91.0549 39.6603 396
  93.0583 6.3911 64
  106.0659 45.7296 457
  108.0818 7.5776 76
  116.0503 36.3239 363
  133.077 18.535 185
//